N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide

• ChemBase编号: 572291
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nnn[nH]1)c1c(NC(C(=O)NC2CCCC2)C)cccc1
• Canonical SMILES: O=C(C(Nc1ccccc1c1nnn[nH]1)C)NC1CCCC1
• InChI: InChI=1S/C15H20N6O/c1-10(15(22)17-11-6-2-3-7-11)16-13-9-5-4-8-12(13)14-18-20-21-19-14/h4-5,8-11,16H,2-3,6-7H2,1H3,(H,17,22)(H,18,19,20,21)
• InChIKey: LZDWTUBGFHLLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[2-(1H-tetrazol-5-yl)phenyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 4.2402225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4214919
• LogD (pH = 7.4): -0.05515277
• Log P: 1.5447669
• 摩尔折射率: 97.3246 cm^3
• 极化性: 32.021 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.39
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5